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Mn2ZnO5

Alexandria ALEX

Alex-ID: agm005245552 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Mn2ZnO5
Alex-ID
agm005245552
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
187.89
ų
Cell a
3.5284
Å
Cell b
4.5440
Å
Cell c
11.7192
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2ZnO5
Mn
4.00 · 25.0%
Zn
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.3146
eV/atom
Formation energy
-1.4952
eV/atom
Corrected total energy
-112.7396
eV
Raw total energy
-98.9933
eV

Electronic Structure

Indirect band gap
0.1664
eV
Direct band gap
0.1716
eV
DOS at Fermi level
1.3348
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

AB2C5_768_spg59

Decomposition

Mn3Zn2O8 MnO2

Computed at

2023-05-07 09:42:51.797634

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005245552).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005245552
data_agm005245552
_cell_length_a     3.52839
_cell_length_b     4.54398
_cell_length_c     11.71919
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       187.89309
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mn1 Mn 0.00000 0.97238 0.85036 1.00000
  Mn2 Mn 0.50000 0.02762 0.64964 1.00000
  Mn3 Mn 0.50000 0.02762 0.35036 1.00000
  Mn4 Mn 0.00000 0.97238 0.14964 1.00000
  Zn1 Zn 0.50000 0.47754 0.00000 1.00000
  Zn2 Zn 0.00000 0.52246 0.50000 1.00000
  O1 O 0.50000 0.88292 0.50000 1.00000
  O2 O 0.00000 0.11708 0.00000 1.00000
  O3 O 0.50000 0.07034 0.82027 1.00000
  O4 O 0.00000 0.92966 0.67973 1.00000
  O5 O 0.50000 0.07034 0.17973 1.00000
  O6 O 0.00000 0.92966 0.32027 1.00000
  O7 O 0.00000 0.59200 0.11173 1.00000
  O8 O 0.50000 0.40800 0.38827 1.00000
  O9 O 0.50000 0.40800 0.61173 1.00000
  O10 O 0.00000 0.59200 0.88827 1.00000
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